Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Comparisons > Vibrations > Vibrations |
Calculated |   | Experimental | |||||||
---|---|---|---|---|---|---|---|---|---|
Mode Number | Symmetry | Frequency | Scaled Frequency |
Harm. diff |
Fund. diff |
Symmetry | Harmonic Frequency |
Fundamental Frequency |
Comment |
1 | A' | 3067 | 3042 | 51 | A' | 2991 | |||
2 | A' | 3035 | 3011 | 54 | A' | 2957 | |||
3 | A' | 2975 | 2950 | 30 | A' | 2920 | |||
4 | A' | 2970 | 2946 | 75 | A' | 2871 | |||
5 | A' | 2963 | 2939 | 109 | A' | 2830 | |||
6 | A' | 1498 | 1486 | 25 | A' | 1461 | |||
7 | A' | 1480 | 1468 | 33 | A' | 1435 | |||
8 | A' | 1475 | 1463 | 36 | A' | 1427 | |||
9 | A' | 1402 | 1391 | 14 | A' | 1377 | |||
10 | A' | 1347 | 1337 | 16 | A' | 1321 | |||
11 | A' | 1278 | 1268 | 6 | A' | 1262 | |||
12 | A' | 1068 | 1059 | -1 | A' | 1060 | |||
13 | A' | 965 | 957 | A' | |||||
14 | A' | 953 | 946 | -22 | A' | 968 | |||
15 | A' | 679 | 674 | -53 | A' | 727 | |||
16 | A' | 635 | 630 | -24 | A' | 654 | |||
17 | A' | 331 | 329 | -24 | A' | 353 | |||
18 | A' | 188 | 186 | -41 | A' | 227 | |||
19 | A" | 3047 | 3023 | 32 | A" | 2991 | |||
20 | A" | 3041 | 3016 | 59 | A" | 2957 | |||
21 | A" | 3002 | 2978 | 58 | A" | 2920 | |||
22 | A" | 1487 | 1475 | 26 | A" | 1449 | |||
23 | A" | 1462 | 1450 | 15 | A" | 1435 | |||
24 | A" | 1247 | 1237 | -2 | A" | 1239 | |||
25 | A" | 1031 | 1023 | A" | |||||
26 | A" | 957 | 949 | -5 | A" | 954 | |||
27 | A" | 783 | 776 | 19 | A" | 757 | |||
28 | A" | 244 | 242 | A" | |||||
29 | A" | 171 | 170 | A" | |||||
30 | A" | 72 | 72 | A" |
See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.